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PUBCHEM-ZINC00657285

 MMsINC code: MMs02721826
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NC(C)c1ccccc1)\C(=C/c1c[nH]nc1-c1ccc(cc1)CC)\C#N
InChI:   InChI=1/C23H22N4O/c1-3-17-9-11-19(12-10-17)22-21(15-25-27-22)13-20(14-24)23(28)26-16(2)18-7-5-4-6-8-18/h4-13,15-16H,3H2,1-2H3,(H,25,27)(H,26,28)/b20-13-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -6.33926  SlogP: 4.51895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624057  Sterimol/B1: 2.25719  Sterimol/B2: 3.01844  Sterimol/B3: 6.51414
  Sterimol/B4: 7.38519  Sterimol/L: 19.8218 
 
 Surface and Volume Properties
  Accessible surface: 674.075  Positive charged surface: 390.147  Negative charged surface: 283.929  Volume: 376.75
  Hydrophobic surface: 473.176  Hydrophilic surface: 200.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.